Merge branch 'dev2017' of https://svn.version.fz-juelich.de/KKRnano into dev2017

source/KKRnano/doc/HPC_Springer_chapter_2018/Figures/cray_report/plot.py

+#import matplotlib.pyplot as plt
+#import numpy as np
+#from matplotlib.ticker import FuncFormatter
+
+import numpy as np
+import matplotlib
+from numpy.random import randn
+import matplotlib.pyplot as plt
+from matplotlib.ticker import FuncFormatter
+
+
+x = np.arange(4)
+totals = [0.389, 0.274, 0.193, 0.143]
+mkl = [0.389, 0.226, 0.0, 0.0]
+
+def to_percent(y, position):
+    # Ignore the passed in position. This has the effect of scaling the default
+    # tick locations.
+    s = str(100 * y)
+
+    # The percent symbol needs escaping in latex
+    if matplotlib.rcParams['text.usetex'] is True:
+        return s + r'$\%$'
+    else:
+        return s + '%'
+
+formatter = FuncFormatter(to_percent)
+
+fig, ax = plt.subplots()
+ax.yaxis.set_major_formatter(formatter)
+ax.set_ylabel('Contribution to total runtime')
+ax.set_xlabel('Function group')
+ax.set_yticks(np.arange(0.1, 0.5, step=0.1))
+plt.bar(x, totals, color='#e41a1c')
+plt.bar(x, mkl, color='#377eb8')
+plt.xticks(x, ('BLAS', 'ETC', 'USER', 'MPI'))
+plt.legend(['Total', 'MKL'])
+fig.set_size_inches(6, 4)
+filename = 'MnGe_6x6x6_crayreport.pdf' 
+fig.savefig(filename,transparent=True,dpi=2540, bbox_inches='tight')
+#plt.show()

source/KKRnano/doc/HPC_Springer_chapter_2018/Figures/runtime_benchmarks/plot.py

+#import matplotlib.pyplot as plt
+#import numpy as np
+#from matplotlib.ticker import FuncFormatter
+
+import numpy as np
+import matplotlib
+from numpy.random import randn
+import matplotlib.pyplot as plt
+from matplotlib.ticker import FuncFormatter
+
+width = 0.2       # the width of the bars
+x = np.arange(2)
+total = [293, 371]
+single_cell = [110, 107]
+multi_scattering = [125, 122]
+electrostatic = [3, 10]
+
+def to_percent(y, position):
+    # Ignore the passed in position. This has the effect of scaling the default
+    # tick locations.
+    s = str(100 * y)
+
+    # The percent symbol needs escaping in latex
+    if matplotlib.rcParams['text.usetex'] is True:
+        return s + r'$\%$'
+    else:
+        return s + '%'
+
+formatter = FuncFormatter(to_percent)
+
+fig, ax = plt.subplots()
+#ax.yaxis.set_major_formatter(formatter)
+ax.set_xlabel('# Atoms')
+ax.set_ylabel('Runtime (s)')
+ax.set_yticks(np.arange(0, 400, step=50))
+plt.bar(x, total, width, color='#e41a1c')
+plt.bar(x+width, multi_scattering, width, color='#4daf4a')
+plt.bar(x+2*width, single_cell, width, color='#377eb8')
+plt.bar(x+3*width, electrostatic, width, color='#984ea3')
+plt.xticks(x, ('1728', '13824'))
+plt.legend(['Total', 'Single-cell', 'Multi-scattering', 'Electrostatics'])
+fig.set_size_inches(7, 4)
+filename = 'MnGe_benchmarks.pdf' 
+fig.savefig(filename,transparent=True,dpi=2540, bbox_inches='tight')
+#plt.show()

source/KKRnano/doc/HPC_Springer_chapter_2018/Makefile

+PROJECT=KKRnano_springer
+TEX=pdflatex
+BIBTEX=bibtex
+BUILDTEX=$(TEX) $(PROJECT).tex
+
+all:
+	    $(BUILDTEX)
+	        $(BIBTEX) $(PROJECT)
+		    $(BUILDTEX)
+		        $(BUILDTEX)
+
+open:
+	    make
+	    open $(PROJECT).pdf
+
+clean-all:
+	    rm -f *.dvi *.log *.bak *.aux *.bbl *.blg *.idx *.ps *.eps *.pdf *.toc *.out *blx.bib *.lof *run.xml *~
+
+clean:
+	    rm -f *.log *.bak *.aux *.bbl *.blg *.idx *.toc *.out *blx.bib *.lof *run.xml *~
+